A method for the calculation of the conductance of nanoscale electrical junctions is extended to ab initio electronic structure methods that make use of the periodic supercell technique and applied to realistic models of metallic wires and break junctions of sodium and gold. The method is systematically controllable and convergeable and can be straightforwardly extended to include more complex processes and interactions. Important issues, about the order in which the thermodynamic and static (small field) limits are taken, are clarified, and characterized further through comparisons to model systems.
|Number of pages||8|
|Journal||Journal of Chemical Physics|
|Publication status||Published - 28 Mar 2009|
- ab initio calculations
- electric admittance
- thermodynamic properties